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4-Methyl-2-oxo-2H-chromen-7-yl 4-methoxybenzenesulfonate
Cc1cc(=O)oc2c1ccc(c2)OS(=O)(=O)c3ccc(cc3)OC
InChI=1S/C17H14O6S/c1-11-9-17(18)22-16-10-13(5-8-15(11)16)23-24(19,20)14-6-3-12(21-2)4-7-14/h3-10H,1-2H3
UTMOHZXHYYTSKH-UHFFFAOYSA-N
CSID:1373256, http://www.chemspider.com/Chemical-Structure.1373256.html (accessed 03:36, Jul 2, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.39 (Adapted Stein & Brown method) Melting Pt (deg C): 215.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-010 (Modified Grain method) Subcooled liquid VP: 1.89E-008 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 222.2 log Kow used: 1.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.698 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.98E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.610E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.72 (KowWin est) Log Kaw used: -7.092 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.812 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8887 Biowin2 (Non-Linear Model) : 0.9881 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5159 (weeks-months) Biowin4 (Primary Survey Model) : 3.6541 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2791 Biowin6 (MITI Non-Linear Model): 0.0443 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3510 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.52E-006 Pa (1.89E-008 mm Hg) Log Koa (Koawin est ): 8.812 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.19 Octanol/air (Koa) model: 0.000159 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.977 Mackay model : 0.99 Octanol/air (Koa) model: 0.0126 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 204.0971 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.629 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 6.075000 E-17 cm3/molecule-sec Half-Life = 0.189 Days (at 7E11 mol/cm3) Half-Life = 4.527 Hrs Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4060 Log Koc: 3.609 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.623 (BCF = 4.197) log Kow used: 1.72 (estimated) Volatilization from Water: Henry LC: 1.98E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.503E+005 hours (2.293E+004 days) Half-Life from Model Lake : 6.004E+006 hours (2.502E+005 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0558 0.984 1000 Water 35.3 900 1000 Soil 64.6 1.8e+003 1000 Sediment 0.103 8.1e+003 0 Persistence Time: 786 hr
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